Cyhalothrin_CONF366_gas

Title:	Cyhalothrin_CONF366_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455788
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF366_gas
Cl	2.349381	-2.595945	-2.374028
F	5.245896	-4.164697	-0.320545
F	5.300589	-2.516339	-1.707670
F	4.709781	-4.469539	-2.381932
O	-0.639039	-0.213839	-0.702334
O	-1.482167	-2.262572	-0.382231
O	-3.343440	3.434507	2.091499
N	-1.261232	2.089279	-3.000781
C	0.845668	-2.455840	1.713364
C	1.218028	-3.168078	0.456847
C	0.729185	-1.743385	0.373805
C	-0.383080	-2.894746	2.471580
C	1.952187	-1.950619	2.608869
C	2.625826	-3.487999	0.134378
C	-0.579194	-1.480711	-0.258843
C	3.195221	-3.284448	-1.045618
C	-1.862387	0.193614	-1.305966
C	4.625119	-3.613951	-1.364846
C	-2.857961	0.682074	-0.281922
C	-1.507189	1.254977	-2.250851
C	-2.600137	1.856665	0.416998
C	-4.007416	-0.050447	-0.033636
C	-3.519405	2.311006	1.351302
C	-4.913689	0.408136	0.912509
C	-4.679992	1.583900	1.600053
C	-2.524639	4.441285	1.655571
C	-1.588030	4.935333	2.549901
C	-2.659081	4.998007	0.390015
C	-0.780418	5.998451	2.174188
C	-1.836308	6.051279	0.022716
C	-0.896487	6.555968	0.910167
H	0.501048	-3.907373	0.107088
H	1.475765	-0.978901	0.193037
H	-0.107129	-3.660221	3.198941
H	-0.817307	-2.058867	3.022357
H	-1.155507	-3.310388	1.829849
H	2.823289	-1.607345	2.049747
H	1.600601	-1.114762	3.214830
H	2.282917	-2.735774	3.291721
H	3.225367	-3.941451	0.915072
H	-2.299319	-0.630556	-1.877778
H	-1.694238	2.417627	0.220490
H	-4.192575	-0.973030	-0.567004
H	-5.815619	-0.154846	1.111276
H	-5.388317	1.950118	2.331507
H	-1.502868	4.492039	3.533268
H	-3.396205	4.614972	-0.304281
H	-0.052162	6.386357	2.874000
H	-1.935932	6.481310	-0.964859
H	-0.260701	7.380342	0.617549

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.718765
F2	C18	1.333885
F3	C18	1.333619
F4	C18	1.331789
O5	C15	1.343589
O5	C17	1.423717
O6	C15	1.200788
O7	C26	1.368967
O7	C23	1.356875
N8	C20	1.148455
C9	C13	1.510484
C9	C11	1.521703
C9	C10	1.491566
C9	C12	1.509090
C10	C14	1.479267
C10	H32	1.087634
C10	C11	1.508514
C11	H33	1.083741
C11	C15	1.476854
C12	H35	1.091147
C12	H34	1.091400
C12	H36	1.086840
C13	H38	1.090623
C13	H37	1.090538
C13	H39	1.091851
C14	H40	1.083767
C14	C16	1.325909
C16	C18	1.501695
C17	C20	1.464740
C17	H41	1.094137
C17	C19	1.509446
C19	C22	1.385453
C19	C21	1.390908
C21	H42	1.083488
C21	C23	1.387229
C22	C24	1.388099
C22	H43	1.081631
C23	C25	1.391949
C24	C25	1.381938
C24	H44	1.081635
C25	H45	1.082065
C26	C27	1.386054
C26	C28	1.389117
C27	H46	1.082023
C27	C29	1.386945
C28	C30	1.386090
C28	H47	1.082642
C29	H48	1.081926
C29	C31	1.386379
C30	C31	1.387640
C30	H49	1.081737
C31	H50	1.081407

Total SCF energy

	Value	Units
Total Energy	-1928.16376873	Eh
Nuclear Repulsion	3119.71150864	Eh
Electronic Energy	-5047.87527737	Eh
One Electron Energy	-8846.51170993	Eh
Two Electron Energy	3798.63643256	Eh
Potential Energy	-3849.83491969	Eh
Kinetic Energy	1921.67115096	Eh
Virial Ratio	2.00337863
Dispersion correction	-0.025325778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.65199	32.16061	-0.49139
y	23.32209	-23.65924	-0.33716
z	30.85040	-29.03826	1.81214
μ [Debye]			4.84878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16376873	Eh
Final Single Point Energy	-1928.18909451
Nuclear Repulsion	3119.71150864	Eh
Dispersion correction	-0.025325778	Eh

Report data

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